N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)acetamide

C20H22N4O7 — CID 110831830

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)acetamide
SMILESCOc1ccc(CCNC(=O)CN2C(=O)C(C)Oc3ccc([N+](=O)[O-])nc32)cc1OC
InChIInChI=1S/C20H22N4O7/c1-12-20(26)23(19-15(31-12)6-7-17(22-19)24(27)28)11-18(25)21-9-8-13-4-5-14(29-2)16(10-13)30-3/h4-7,10,12H,8-9,11H2,1-3H3,(H,21,25)
InChIKeyREHDHRPSNDPILN-UHFFFAOYSA-N
MW430.42 g/mol
LogP1.48
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)acetamide (PubChem CID 110831830) has the molecular formula C20H22N4O7 and a molecular weight of 430.42 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)acetamide
PubChem CID110831830
Molecular FormulaC20H22N4O7
Molecular Weight430.42 g/mol
Exact Mass430.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)acetamide
SMILESCOc1ccc(CCNC(=O)CN2C(=O)C(C)Oc3ccc([N+](=O)[O-])nc32)cc1OC
InChIInChI=1S/C20H22N4O7/c1-12-20(26)23(19-15(31-12)6-7-17(22-19)24(27)28)11-18(25)21-9-8-13-4-5-14(29-2)16(10-13)30-3/h4-7,10,12H,8-9,11H2,1-3H3,(H,21,25)
InChIKeyREHDHRPSNDPILN-UHFFFAOYSA-N
XLogP1.48
TPSA133.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 7437474
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 1086609
N-[4-[2-(2-methyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)acetyl]phenyl]acetamide
CID 110831878
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478338
2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17401180
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4R)-4-methyl-4-naphthalen-2-yl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 92509756
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 3408500
2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4219267
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19262996
2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 91638328
2-[acetyl(cyclopropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 113158352
N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 110796038

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)acetamide (CID 110831830) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)acetamide is COc1ccc(CCNC(=O)CN2C(=O)C(C)Oc3ccc([N+](=O)[O-])nc32)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)acetamide?
The InChIKey is REHDHRPSNDPILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O7/c1-12-20(26)23(19-15(31-12)6-7-17(22-19)24(27)28)11-18(25)21-9-8-13-4-5-14(29-2)16(10-13)30-3/h4-7,10,12H,8-9,11H2,1-3H3,(H,21,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)acetamide has a molecular weight of 430.42 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)acetamide is sourced from PubChem (CID 110831830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).